Pa4Te5O
Alexandria ALEXAlex-ID: agm003655554 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_9_spg12
PaTeO Pa7Te PaTe2
2022-04-07 18:37:42.630489
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003655554).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003655554
data_agm003655554
_cell_length_a 3.98378
_cell_length_b 8.22238
_cell_length_c 9.21795
_cell_angle_alpha 103.00047
_cell_angle_beta 102.47936
_cell_angle_gamma 90.00000
_cell_volume 286.87879
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa1 Pa 0.64013 0.06529 0.28026 1.00000
Pa2 Pa 0.99438 0.20496 0.98876 1.00000
Pa3 Pa 0.35987 0.93471 0.71974 1.00000
Pa4 Pa 0.00562 0.79504 0.01124 1.00000
Te1 Te 0.16601 0.35066 0.33203 1.00000
Te2 Te 0.17871 0.81090 0.35742 1.00000
Te3 Te 0.82129 0.18910 0.64258 1.00000
Te4 Te 0.50000 0.50000 0.00000 1.00000
Te5 Te 0.83399 0.64934 0.66797 1.00000
O1 O 0.50000 0.00000 0.00000 1.00000
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